qml.qchem.overlap_matrix

overlap_matrix(basis_functions)

Return a function that computes the overlap matrix for a given set of basis functions.

Parameters

basis_functions (list[BasisFunction]) – basis functions

Returns

function that computes the overlap matrix

Return type

function

Example

>>> symbols  = ['H', 'H']
>>> geometry = np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]], requires_grad = False)
>>> alpha = np.array([[3.42525091, 0.62391373, 0.1688554],
>>>                   [3.42525091, 0.62391373, 0.1688554]], requires_grad=True)
>>> mol = qml.qchem.Molecule(symbols, geometry, alpha=alpha)
>>> args = [alpha]
>>> overlap_matrix(mol.basis_set)(*args)
array([[1.0, 0.7965883009074122], [0.7965883009074122, 1.0]])

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